N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

C21H18N6S — CID 82564124

IUPACN-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESc1ccc(C2(CNc3nc4nc5cc(-c6nccs6)ccc5n4[nH]3)CC2)cc1
InChIInChI=1S/C21H18N6S/c1-2-4-15(5-3-1)21(8-9-21)13-23-19-25-20-24-16-12-14(18-22-10-11-28-18)6-7-17(16)27(20)26-19/h1-7,10-12H,8-9,13H2,(H2,23,24,25,26)
InChIKeyGXILJSSRUBGRSF-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.48
Rot. Bonds5

About N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (PubChem CID 82564124) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
PubChem CID82564124
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC NameN-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESc1ccc(C2(CNc3nc4nc5cc(-c6nccs6)ccc5n4[nH]3)CC2)cc1
InChIInChI=1S/C21H18N6S/c1-2-4-15(5-3-1)21(8-9-21)13-23-19-25-20-24-16-12-14(18-22-10-11-28-18)6-7-17(16)27(20)26-19/h1-7,10-12H,8-9,13H2,(H2,23,24,25,26)
InChIKeyGXILJSSRUBGRSF-UHFFFAOYSA-N
XLogP4.48
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The IUPAC name of N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (CID 82564124) is N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.
What is the SMILES notation for N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The canonical SMILES for N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is c1ccc(C2(CNc3nc4nc5cc(-c6nccs6)ccc5n4[nH]3)CC2)cc1.
What is the InChIKey of N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The InChIKey is GXILJSSRUBGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-2-4-15(5-3-1)21(8-9-21)13-23-19-25-20-24-16-12-14(18-22-10-11-28-18)6-7-17(16)27(20)26-19/h1-7,10-12H,8-9,13H2,(H2,23,24,25,26).
What are the key properties of N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine has a molecular weight of 386.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylcyclopropyl)methyl]-6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is sourced from PubChem (CID 82564124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).